MMsINC Database Search


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MMsINC code: MMs03884361

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OC(=O)c1ccc(N2CCN(CC2)C(CC)C)cc1

InChI:

InChI=1/C15H22N2O2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(5-7-14)15(18)19/h4-7,12H,3,8-11H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.508 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.18461	SlogP: 2.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0959065	Sterimol/B1: 2.08601	Sterimol/B2: 3.42304	Sterimol/B3: 4.15861
Sterimol/B4: 5.8968	Sterimol/L: 15.898

Surface and Volume Properties
Accessible surface: 500.315	Positive charged surface: 347.026	Negative charged surface: 153.289	Volume: 269.5
Hydrophobic surface: 350.933	Hydrophilic surface: 149.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.